prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate

C33H37N4O12P — CID 11802924

IUPACprop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
SMILESC=CCOC(=O)Nc1nc(=O)n([C@H]2C[C@H](OP(=O)(OCCC#N)OC(C(=O)c3ccccc3)c3cc(OC)cc(OC)c3)[C@@H](CO)O2)cc1C
InChIInChI=1S/C33H37N4O12P/c1-5-13-45-33(41)36-31-21(2)19-37(32(40)35-31)28-18-26(27(20-38)47-28)48-50(42,46-14-9-12-34)49-30(29(39)22-10-7-6-8-11-22)23-15-24(43-3)17-25(16-23)44-4/h5-8,10-11,15-17,19,26-28,30,38H,1,9,13-14,18,20H2,2-4H3,(H,35,36,40,41)/t26-,27+,28+,30?,50?/m0/s1
InChIKeyCGDACDYDJHYXMI-ZFVWQKGZSA-N
MW712.65 g/mol
LogP4.65
Rot. Bonds17

About prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate

prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate (PubChem CID 11802924) has the molecular formula C33H37N4O12P and a molecular weight of 712.65 g/mol. Its IUPAC name is prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
PubChem CID11802924
Molecular FormulaC33H37N4O12P
Molecular Weight712.65 g/mol
Exact Mass712.21
IUPAC Nameprop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
SMILESC=CCOC(=O)Nc1nc(=O)n([C@H]2C[C@H](OP(=O)(OCCC#N)OC(C(=O)c3ccccc3)c3cc(OC)cc(OC)c3)[C@@H](CO)O2)cc1C
InChIInChI=1S/C33H37N4O12P/c1-5-13-45-33(41)36-31-21(2)19-37(32(40)35-31)28-18-26(27(20-38)47-28)48-50(42,46-14-9-12-34)49-30(29(39)22-10-7-6-8-11-22)23-15-24(43-3)17-25(16-23)44-4/h5-8,10-11,15-17,19,26-28,30,38H,1,9,13-14,18,20H2,2-4H3,(H,35,36,40,41)/t26-,27+,28+,30?,50?/m0/s1
InChIKeyCGDACDYDJHYXMI-ZFVWQKGZSA-N
XLogP4.65
TPSA206.76 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.65
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl N-[1-[(2R,4S,5R)-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 10842427
prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 11803906
[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] [(2R,3S,5R)-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] prop-2-enyl phosphate
CID 135480269
prop-2-enyl N-[1-[(2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[chloro(2-cyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate
CID 10794817
[(2R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 138552775
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] 2-cyanoethyl prop-2-enyl phosphate
CID 159829010
N-[1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[[(2R,3S,5R)-3-methoxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 170536456
[(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate
CID 137167816
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11331209
2-cyanoethyl [(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[(2-phenoxyacetyl)amino]purin-9-yl]oxolan-3-yl] 2-(pyridin-2-yldisulfanyl)ethyl phosphate
CID 174002754
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
CID 11216542
N-[1-[(4S,5R)-4-[[chloro(2-cyanoethoxy)phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;N-[1-[(4S,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 91386603

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate (CID 11802924) is prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate is C=CCOC(=O)Nc1nc(=O)n([C@H]2C[C@H](OP(=O)(OCCC#N)OC(C(=O)c3ccccc3)c3cc(OC)cc(OC)c3)[C@@H](CO)O2)cc1C.
What is the InChIKey of prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is CGDACDYDJHYXMI-ZFVWQKGZSA-N. The full InChI is InChI=1S/C33H37N4O12P/c1-5-13-45-33(41)36-31-21(2)19-37(32(40)35-31)28-18-26(27(20-38)47-28)48-50(42,46-14-9-12-34)49-30(29(39)22-10-7-6-8-11-22)23-15-24(43-3)17-25(16-23)44-4/h5-8,10-11,15-17,19,26-28,30,38H,1,9,13-14,18,20H2,2-4H3,(H,35,36,40,41)/t26-,27+,28+,30?,50?/m0/s1.
What are the key properties of prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate?
prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 712.65 g/mol, XLogP of 4.65, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethoxy]phosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 11802924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).